3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid

C16H20N2O3 — CID 60826642

IUPAC3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,3)18(10-8-14(19)20)15(21)12-5-4-6-13-11(12)7-9-17-13/h4-7,9,17H,8,10H2,1-3H3,(H,19,20)
InChIKeyDPUKCJXPYTUDAP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.88
Rot. Bonds4

About 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid

3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid (PubChem CID 60826642) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
PubChem CID60826642
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,3)18(10-8-14(19)20)15(21)12-5-4-6-13-11(12)7-9-17-13/h4-7,9,17H,8,10H2,1-3H3,(H,19,20)
InChIKeyDPUKCJXPYTUDAP-UHFFFAOYSA-N
XLogP2.88
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
CID 60832436
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427
N-methoxy-N-propyl-1H-indole-4-carboxamide
CID 114277166
N-propyl-N-(2,2,2-trifluoroethyl)-1H-indole-4-carboxamide
CID 60958905
N-[2-(ethylamino)-2-oxoethyl]-N-methyl-1H-indole-4-carboxamide
CID 60959512
1H-indole-4-carbohydrazide
CID 43316644
N-cyclobutyl-N-(3-hydroxypropyl)-1H-indole-4-carboxamide
CID 102866453
tert-butyl 1H-indole-4-carboxylate
CID 11206721
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid (CID 60826642) is 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1cccc2[nH]ccc12.
What is the InChIKey of 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid?
The InChIKey is DPUKCJXPYTUDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)18(10-8-14(19)20)15(21)12-5-4-6-13-11(12)7-9-17-13/h4-7,9,17H,8,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid?
3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).